CID 71310660

1072960-82-7

Structural Information

Molecular Formula

C₁₂H₁₄BNO₅

SMILES

B1(OC(=O)CN(CC(=O)O1)C)C2=CC=C(C=C2)CO

InChI

InChI=1S/C12H14BNO5/c1-14-6-11(16)18-13(19-12(17)7-14)10-4-2-9(8-15)3-5-10/h2-5,15H,6-8H2,1H3

InChIKey

VWETVQJDIKPYID-UHFFFAOYSA-N

Compound name

2-[4-(hydroxymethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 263.0965 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	264.103776	156.1
[M+Na]+	286.085718	161.3
[M-H]-	262.089224	158.8
[M+NH4]+	281.130323	161.7
[M+K]+	302.059658	162.1
[M+H-H2O]+	246.093760	151.7
[M+HCOO]-	308.094701	163.6
[M+CH3COO]-	322.110351	226.6
[M+Na-2H]-	284.071166	156.0
[M]+	263.09595142	156.2
[M]-	263.09704858	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe